Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics

A Mandal, MAD Taylor, BM Weight… - Chemical …, 2023‏ - ACS Publications
When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

Cavity-enhanced energy transport in molecular systems

G Sandik, J Feist, FJ García-Vidal, T Schwartz - Nature Materials, 2024‏ - nature.com
Molecules are the building blocks of all of nature's functional components, serving as the
machinery that captures, stores and releases energy or converts it into useful work …

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023‏ - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Y Alexeev, M Amsler, MA Barroca, S Bassini… - Future Generation …, 2024‏ - Elsevier
Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

[HTML][HTML] Numerically “exact” approach to open quantum dynamics: The hierarchical equations of motion (HEOM)

Y Tanimura - The Journal of chemical physics, 2020‏ - pubs.aip.org
An open quantum system refers to a system that is further coupled to a bath system
consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is …

Single ion qubit with estimated coherence time exceeding one hour

P Wang, CY Luan, M Qiao, M Um, J Zhang… - Nature …, 2021‏ - nature.com
Realizing a long coherence time quantum memory is a major challenge of current quantum
technology. Until now, the longest coherence-time of a single qubit was reported as 660 s in …

All-mode quantum–classical path integral simulation of bacteriochlorophyll dimer exciton-vibration dynamics

A Bose, N Makri - The Journal of Physical Chemistry B, 2020‏ - ACS Publications
We use the quantum–classical path integral (QCPI) methodology to report numerically exact,
fully quantum mechanical results for the exciton-vibration dynamics in the …

[ספר][B] The Jaynes–Cummings model and its descendants: modern research directions

J Larson, T Mavrogordatos - 2021‏ - iopscience.iop.org
The Jaynes–Cummings Model (JCM) has recently been receiving increased attention as
one of the simplest, yet intricately nonlinear, models of quantum physics. Emphasising the …

Luminescence in crystalline organic materials: from molecules to molecular solids

J Gierschner, J Shi, B Milián‐Medina… - Advanced Optical …, 2021‏ - Wiley Online Library
Luminescent small, all‐organic molecules are of tremendous interest in materials and life
science applications. Nevertheless, targeted design requires a basic understanding of the …

Long-range exciton diffusion in molecular non-fullerene acceptors

Y Firdaus, VM Le Corre, S Karuthedath, W Liu… - Nature …, 2020‏ - nature.com
The short exciton diffusion length associated with most classical organic semiconductors
used in organic photovoltaics (5-20 nm) imposes severe limits on the maximum size of the …